ChemSpider 2D Image | [O4]-ACETOXY-2,3-DIDEOXYFUCOSE | C8H14O4

[O4]-ACETOXY-2,3-DIDEOXYFUCOSE

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID4450016
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R,3R,6R)-6-Hydroxy-2-methyltetrahydro-2H-pyran-3-yl acetate [ACD/IUPAC Name]
(2R,3R,6R)-6-Hydroxy-2-methyltetrahydro-2H-pyran-3-yl-acetat [German] [ACD/IUPAC Name]
[O4]-ACETOXY-2,3-DIDEOXYFUCOSE
2H-Pyran-2,5-diol, tetrahydro-6-methyl-, 5-acetate, (2R,5R,6R)- [ACD/Index Name]
Acétate de (2R,3R,6R)-6-hydroxy-2-méthyltétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
ARI

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 257.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.5±6.0 kJ/mol
Flash Point: 99.0±20.8 °C
Index of Refraction: 1.468
Molar Refractivity: 42.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.99
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.99
Polar Surface Area: 56 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 151.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00159  (Modified Grain method)
    Subcooled liquid VP: 0.002 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.962e+005
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   1.25E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6502
   Biowin2 (Non-Linear Model)     :   0.9091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1057  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9451  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7779
   Biowin6 (MITI Non-Linear Model):   0.7238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6026
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 9.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  0.000274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  0.0215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3728 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.276E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.722  years  
  Kb Half-Life at pH 7:      17.218  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.99E+007  hours   (2.496E+006 days)
    Half-Life from Model Lake : 6.535E+008  hours   (2.723E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000303        3.5          1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr




                    

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